34 HCl ... methanol 1.00From Dataset: X40x10: Dissociation curves for the X40 data setDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.0) Tags: H-bond(X-O), iodine Structure:
8
Cl 0.377733920 -0.000000483 0.006430557 H 0.049409273 -0.000001882 1.255616511 O -0.222253009 0.000007110 3.083071474 H -1.034466456 -0.000005358 3.594289458 C 0.882527847 0.000001119 3.981822683 H 1.779158995 -0.000000399 3.370657555 H 0.890887387 0.888981444 4.611462015 H 0.890883043 -0.888981550 4.611458748 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -6.259 |